USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 153:sc= 0.59 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 0.78 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.0891 K(o=-0.18,f=-4.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.64 K(o=-0.18,f=-3.3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.561 USER MOD Single : A 14 SER OG : rot 37:sc= 0.0568 USER MOD Single : A 16 ASN : amide:sc= -0.817 K(o=-0.82,f=-0.19) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.583 K(o=-0.58,f=-0.071) USER MOD Single : A 29 ASN : amide:sc= -0.0171 K(o=-0.017,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= -0.281 X(o=-0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.157 4.897 -4.656 1.00 0.00 N ATOM 103 CA LYS A 11 3.795 5.266 -3.293 1.00 0.00 C ATOM 104 C LYS A 11 4.963 5.036 -2.339 1.00 0.00 C ATOM 105 O LYS A 11 5.716 4.069 -2.463 1.00 0.00 O ATOM 106 CB LYS A 11 2.579 4.461 -2.831 1.00 0.00 C ATOM 107 CG LYS A 11 1.265 4.961 -3.406 1.00 0.00 C ATOM 108 CD LYS A 11 1.138 4.623 -4.882 1.00 0.00 C ATOM 109 CE LYS A 11 -0.198 5.081 -5.445 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.124 5.336 -6.911 1.00 0.00 N ATOM 0 HA LYS A 11 3.545 6.327 -3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.716 3.417 -3.114 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.525 4.492 -1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.434 4.517 -2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.195 6.040 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.949 5.096 -5.436 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.243 3.547 -5.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.955 4.323 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.515 5.990 -4.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.054 5.646 -7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.580 6.078 -7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.154 4.462 -7.402 1.00 0.00 H new ATOM 124 N PRO A 12 5.119 5.943 -1.364 1.00 0.00 N ATOM 125 CA PRO A 12 6.192 5.859 -0.368 1.00 0.00 C ATOM 126 C PRO A 12 5.991 4.703 0.605 1.00 0.00 C ATOM 127 O PRO A 12 6.956 4.110 1.088 1.00 0.00 O ATOM 128 CB PRO A 12 6.101 7.199 0.366 1.00 0.00 C ATOM 129 CG PRO A 12 4.685 7.630 0.193 1.00 0.00 C ATOM 130 CD PRO A 12 4.260 7.121 -1.157 1.00 0.00 C ATOM 0 HA PRO A 12 7.162 5.676 -0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.356 7.091 1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.792 7.929 -0.056 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.053 7.221 0.981 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.598 8.715 0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.203 6.855 -1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.411 7.870 -1.934 1.00 0.00 H new ATOM 138 N TYR A 13 4.732 4.387 0.888 1.00 0.00 N ATOM 139 CA TYR A 13 4.404 3.302 1.806 1.00 0.00 C ATOM 140 C TYR A 13 3.856 2.096 1.050 1.00 0.00 C ATOM 141 O TYR A 13 3.252 2.237 -0.013 1.00 0.00 O ATOM 142 CB TYR A 13 3.384 3.774 2.843 1.00 0.00 C ATOM 143 CG TYR A 13 3.781 5.054 3.544 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.576 5.027 4.683 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.360 6.289 3.068 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.941 6.194 5.327 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.721 7.461 3.705 1.00 0.00 C ATOM 148 CZ TYR A 13 4.511 7.408 4.834 1.00 0.00 C ATOM 149 OH TYR A 13 4.872 8.573 5.472 1.00 0.00 O ATOM 0 H TYR A 13 3.922 4.867 0.495 1.00 0.00 H new ATOM 0 HA TYR A 13 5.319 3.003 2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.422 3.922 2.353 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.246 2.990 3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.915 4.078 5.072 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.740 6.334 2.185 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.560 6.155 6.211 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.386 8.413 3.321 1.00 0.00 H new ATOM 0 HH TYR A 13 4.488 9.339 4.997 1.00 0.00 H new ATOM 159 N SER A 14 4.072 0.908 1.607 1.00 0.00 N ATOM 160 CA SER A 14 3.603 -0.324 0.986 1.00 0.00 C ATOM 161 C SER A 14 3.628 -1.479 1.982 1.00 0.00 C ATOM 162 O SER A 14 4.640 -1.725 2.640 1.00 0.00 O ATOM 163 CB SER A 14 4.464 -0.667 -0.231 1.00 0.00 C ATOM 164 OG SER A 14 5.842 -0.651 0.099 1.00 0.00 O ATOM 0 H SER A 14 4.569 0.774 2.487 1.00 0.00 H new ATOM 0 HA SER A 14 2.574 -0.169 0.662 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.189 -1.651 -0.609 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.270 0.048 -1.031 1.00 0.00 H new ATOM 0 HG SER A 14 5.966 -1.010 1.002 1.00 0.00 H new ATOM 170 N CYS A 15 2.508 -2.186 2.088 1.00 0.00 N ATOM 171 CA CYS A 15 2.399 -3.316 3.003 1.00 0.00 C ATOM 172 C CYS A 15 3.086 -4.551 2.427 1.00 0.00 C ATOM 173 O CYS A 15 3.074 -4.772 1.217 1.00 0.00 O ATOM 174 CB CYS A 15 0.929 -3.624 3.294 1.00 0.00 C ATOM 175 SG CYS A 15 0.665 -5.148 4.257 1.00 0.00 S ATOM 0 H CYS A 15 1.662 -1.996 1.551 1.00 0.00 H new ATOM 0 HA CYS A 15 2.897 -3.047 3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.493 -2.785 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.392 -3.707 2.349 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.445 -5.052 4.926 1.00 0.00 H new ATOM 180 N ASN A 16 3.682 -5.352 3.304 1.00 0.00 N ATOM 181 CA ASN A 16 4.374 -6.565 2.883 1.00 0.00 C ATOM 182 C ASN A 16 3.596 -7.809 3.303 1.00 0.00 C ATOM 183 O ASN A 16 3.642 -8.839 2.631 1.00 0.00 O ATOM 184 CB ASN A 16 5.783 -6.606 3.478 1.00 0.00 C ATOM 185 CG ASN A 16 5.827 -6.073 4.896 1.00 0.00 C ATOM 186 OD1 ASN A 16 6.321 -4.972 5.142 1.00 0.00 O ATOM 187 ND2 ASN A 16 5.310 -6.853 5.838 1.00 0.00 N ATOM 0 H ASN A 16 3.700 -5.183 4.310 1.00 0.00 H new ATOM 0 HA ASN A 16 4.446 -6.553 1.795 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.149 -7.633 3.467 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.456 -6.021 2.852 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.312 -6.547 6.811 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.911 -7.758 5.589 1.00 0.00 H new ATOM 194 N VAL A 17 2.881 -7.704 4.418 1.00 0.00 N ATOM 195 CA VAL A 17 2.091 -8.818 4.928 1.00 0.00 C ATOM 196 C VAL A 17 1.160 -9.369 3.853 1.00 0.00 C ATOM 197 O VAL A 17 1.174 -10.564 3.557 1.00 0.00 O ATOM 198 CB VAL A 17 1.254 -8.400 6.151 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.357 -9.544 6.601 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.160 -7.945 7.286 1.00 0.00 C ATOM 0 H VAL A 17 2.833 -6.858 4.986 1.00 0.00 H new ATOM 0 HA VAL A 17 2.795 -9.594 5.228 1.00 0.00 H new ATOM 0 HB VAL A 17 0.618 -7.562 5.865 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.227 -9.230 7.466 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.316 -9.819 5.789 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.971 -10.403 6.870 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.552 -7.653 8.142 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.822 -8.762 7.573 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.756 -7.094 6.957 1.00 0.00 H new ATOM 210 N CYS A 18 0.352 -8.489 3.272 1.00 0.00 N ATOM 211 CA CYS A 18 -0.587 -8.885 2.229 1.00 0.00 C ATOM 212 C CYS A 18 -0.213 -8.254 0.891 1.00 0.00 C ATOM 213 O CYS A 18 -0.434 -8.840 -0.167 1.00 0.00 O ATOM 214 CB CYS A 18 -2.011 -8.481 2.616 1.00 0.00 C ATOM 215 SG CYS A 18 -2.294 -6.682 2.638 1.00 0.00 S ATOM 0 H CYS A 18 0.328 -7.496 3.506 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.539 -9.969 2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.710 -8.939 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.236 -8.885 3.603 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.272 -6.089 3.180 1.00 0.00 H new ATOM 220 N GLY A 19 0.356 -7.053 0.949 1.00 0.00 N ATOM 221 CA GLY A 19 0.752 -6.361 -0.264 1.00 0.00 C ATOM 222 C GLY A 19 -0.174 -5.211 -0.605 1.00 0.00 C ATOM 223 O GLY A 19 -1.153 -5.386 -1.331 1.00 0.00 O ATOM 0 H GLY A 19 0.550 -6.548 1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.768 -5.983 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.768 -7.068 -1.093 1.00 0.00 H new ATOM 227 N LYS A 20 0.132 -4.031 -0.078 1.00 0.00 N ATOM 228 CA LYS A 20 -0.680 -2.846 -0.329 1.00 0.00 C ATOM 229 C LYS A 20 0.201 -1.626 -0.581 1.00 0.00 C ATOM 230 O LYS A 20 1.427 -1.708 -0.506 1.00 0.00 O ATOM 231 CB LYS A 20 -1.610 -2.580 0.857 1.00 0.00 C ATOM 232 CG LYS A 20 -2.842 -1.768 0.493 1.00 0.00 C ATOM 233 CD LYS A 20 -4.023 -2.120 1.382 1.00 0.00 C ATOM 234 CE LYS A 20 -4.839 -3.263 0.798 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.263 -3.205 1.230 1.00 0.00 N ATOM 0 H LYS A 20 0.937 -3.869 0.526 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.280 -3.029 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.926 -3.533 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.054 -2.054 1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.619 -0.705 0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.103 -1.949 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.664 -2.397 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.659 -1.244 1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.788 -3.227 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.404 -4.214 1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.786 -4.001 0.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.314 -3.265 2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.685 -2.309 0.914 1.00 0.00 H new ATOM 249 N ALA A 21 -0.432 -0.496 -0.879 1.00 0.00 N ATOM 250 CA ALA A 21 0.294 0.741 -1.138 1.00 0.00 C ATOM 251 C ALA A 21 -0.495 1.952 -0.654 1.00 0.00 C ATOM 252 O ALA A 21 -1.682 2.092 -0.950 1.00 0.00 O ATOM 253 CB ALA A 21 0.604 0.869 -2.622 1.00 0.00 C ATOM 0 H ALA A 21 -1.446 -0.412 -0.947 1.00 0.00 H new ATOM 0 HA ALA A 21 1.232 0.706 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.146 1.797 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.215 0.024 -2.940 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.327 0.877 -3.189 1.00 0.00 H new ATOM 259 N PHE A 22 0.172 2.826 0.094 1.00 0.00 N ATOM 260 CA PHE A 22 -0.468 4.026 0.621 1.00 0.00 C ATOM 261 C PHE A 22 0.392 5.259 0.363 1.00 0.00 C ATOM 262 O PHE A 22 1.598 5.153 0.138 1.00 0.00 O ATOM 263 CB PHE A 22 -0.725 3.874 2.122 1.00 0.00 C ATOM 264 CG PHE A 22 -1.518 2.648 2.474 1.00 0.00 C ATOM 265 CD1 PHE A 22 -2.902 2.664 2.426 1.00 0.00 C ATOM 266 CD2 PHE A 22 -0.878 1.478 2.852 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.635 1.537 2.749 1.00 0.00 C ATOM 268 CE2 PHE A 22 -1.605 0.348 3.175 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.985 0.378 3.125 1.00 0.00 C ATOM 0 H PHE A 22 1.155 2.726 0.348 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.420 4.156 0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.231 3.841 2.644 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.255 4.756 2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.415 3.568 2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.201 1.449 2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.714 1.563 2.707 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.094 -0.558 3.466 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.555 -0.503 3.380 1.00 0.00 H new ATOM 279 N VAL A 23 -0.237 6.430 0.397 1.00 0.00 N ATOM 280 CA VAL A 23 0.470 7.684 0.168 1.00 0.00 C ATOM 281 C VAL A 23 1.054 8.231 1.465 1.00 0.00 C ATOM 282 O VAL A 23 2.189 8.708 1.496 1.00 0.00 O ATOM 283 CB VAL A 23 -0.458 8.746 -0.453 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.300 10.042 -0.696 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.072 8.227 -1.744 1.00 0.00 C ATOM 0 H VAL A 23 -1.235 6.536 0.581 1.00 0.00 H new ATOM 0 HA VAL A 23 1.280 7.468 -0.528 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.266 8.953 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.372 10.780 -1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.686 10.421 0.250 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.130 9.856 -1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.724 8.990 -2.169 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.280 7.990 -2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.652 7.328 -1.535 1.00 0.00 H new ATOM 295 N LEU A 24 0.271 8.160 2.536 1.00 0.00 N ATOM 296 CA LEU A 24 0.711 8.647 3.839 1.00 0.00 C ATOM 297 C LEU A 24 1.048 7.487 4.769 1.00 0.00 C ATOM 298 O LEU A 24 0.760 6.330 4.464 1.00 0.00 O ATOM 299 CB LEU A 24 -0.373 9.524 4.469 1.00 0.00 C ATOM 300 CG LEU A 24 -0.937 10.636 3.584 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.211 11.205 4.188 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.097 11.733 3.383 1.00 0.00 C ATOM 0 H LEU A 24 -0.671 7.770 2.528 1.00 0.00 H new ATOM 0 HA LEU A 24 1.612 9.243 3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.197 8.881 4.779 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.035 9.978 5.372 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.180 10.211 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.598 11.995 3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.955 10.414 4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.995 11.614 5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.322 12.516 2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.372 12.155 4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.983 11.315 2.904 1.00 0.00 H new ATOM 314 N SER A 25 1.656 7.805 5.907 1.00 0.00 N ATOM 315 CA SER A 25 2.034 6.789 6.882 1.00 0.00 C ATOM 316 C SER A 25 0.822 6.333 7.689 1.00 0.00 C ATOM 317 O SER A 25 0.626 5.139 7.915 1.00 0.00 O ATOM 318 CB SER A 25 3.113 7.329 7.823 1.00 0.00 C ATOM 319 OG SER A 25 2.698 8.540 8.432 1.00 0.00 O ATOM 0 H SER A 25 1.897 8.759 6.177 1.00 0.00 H new ATOM 0 HA SER A 25 2.432 5.931 6.339 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.334 6.588 8.592 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.035 7.495 7.267 1.00 0.00 H new ATOM 0 HG SER A 25 3.404 8.864 9.030 1.00 0.00 H new ATOM 325 N ALA A 26 0.011 7.294 8.121 1.00 0.00 N ATOM 326 CA ALA A 26 -1.183 6.993 8.901 1.00 0.00 C ATOM 327 C ALA A 26 -2.058 5.965 8.190 1.00 0.00 C ATOM 328 O ALA A 26 -2.567 5.033 8.813 1.00 0.00 O ATOM 329 CB ALA A 26 -1.972 8.265 9.170 1.00 0.00 C ATOM 0 H ALA A 26 0.160 8.287 7.944 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.867 6.567 9.853 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.861 8.025 9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.351 8.967 9.726 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.270 8.715 8.223 1.00 0.00 H new ATOM 335 N HIS A 27 -2.229 6.143 6.884 1.00 0.00 N ATOM 336 CA HIS A 27 -3.043 5.230 6.089 1.00 0.00 C ATOM 337 C HIS A 27 -2.520 3.801 6.197 1.00 0.00 C ATOM 338 O HIS A 27 -3.294 2.856 6.355 1.00 0.00 O ATOM 339 CB HIS A 27 -3.059 5.671 4.625 1.00 0.00 C ATOM 340 CG HIS A 27 -3.922 6.868 4.369 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.769 7.685 3.269 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.954 7.384 5.078 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.668 8.652 3.313 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.399 8.492 4.401 1.00 0.00 N ATOM 0 H HIS A 27 -1.815 6.910 6.354 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.060 5.256 6.479 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.040 5.894 4.310 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.409 4.843 4.009 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.353 6.996 6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.785 9.439 2.583 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.169 9.094 4.691 1.00 0.00 H new ATOM 352 N LEU A 28 -1.203 3.650 6.109 1.00 0.00 N ATOM 353 CA LEU A 28 -0.576 2.336 6.196 1.00 0.00 C ATOM 354 C LEU A 28 -0.771 1.730 7.583 1.00 0.00 C ATOM 355 O LEU A 28 -1.118 0.558 7.715 1.00 0.00 O ATOM 356 CB LEU A 28 0.916 2.439 5.877 1.00 0.00 C ATOM 357 CG LEU A 28 1.750 1.188 6.156 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.408 0.086 5.165 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.235 1.515 6.102 1.00 0.00 C ATOM 0 H LEU A 28 -0.549 4.421 5.977 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.053 1.684 5.465 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.025 2.696 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.334 3.265 6.452 1.00 0.00 H new ATOM 0 HG LEU A 28 1.513 0.832 7.159 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.011 -0.796 5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.351 -0.167 5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.616 0.430 4.152 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.814 0.613 6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.488 1.896 5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.469 2.271 6.852 1.00 0.00 H new ATOM 371 N ASN A 29 -0.545 2.539 8.613 1.00 0.00 N ATOM 372 CA ASN A 29 -0.698 2.084 9.990 1.00 0.00 C ATOM 373 C ASN A 29 -2.093 1.512 10.223 1.00 0.00 C ATOM 374 O ASN A 29 -2.241 0.359 10.627 1.00 0.00 O ATOM 375 CB ASN A 29 -0.438 3.236 10.962 1.00 0.00 C ATOM 376 CG ASN A 29 1.042 3.498 11.166 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.888 2.890 10.510 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.361 4.407 12.081 1.00 0.00 N ATOM 0 H ASN A 29 -0.255 3.513 8.520 1.00 0.00 H new ATOM 0 HA ASN A 29 0.033 1.295 10.168 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.916 4.140 10.585 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.900 3.008 11.923 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.341 4.625 12.263 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.626 4.887 12.601 1.00 0.00 H new ATOM 385 N GLN A 30 -3.111 2.326 9.964 1.00 0.00 N ATOM 386 CA GLN A 30 -4.494 1.901 10.145 1.00 0.00 C ATOM 387 C GLN A 30 -4.735 0.541 9.498 1.00 0.00 C ATOM 388 O GLN A 30 -5.486 -0.283 10.021 1.00 0.00 O ATOM 389 CB GLN A 30 -5.450 2.938 9.553 1.00 0.00 C ATOM 390 CG GLN A 30 -5.524 4.226 10.357 1.00 0.00 C ATOM 391 CD GLN A 30 -6.562 4.168 11.460 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.656 4.716 11.328 1.00 0.00 O ATOM 393 NE2 GLN A 30 -6.223 3.500 12.557 1.00 0.00 N ATOM 0 H GLN A 30 -3.004 3.283 9.628 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.683 1.812 11.215 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.135 3.172 8.536 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.447 2.504 9.486 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.547 4.434 10.794 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.757 5.054 9.688 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.305 3.061 12.623 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.881 3.426 13.333 1.00 0.00 H new ATOM 402 N HIS A 31 -4.093 0.313 8.356 1.00 0.00 N ATOM 403 CA HIS A 31 -4.238 -0.948 7.637 1.00 0.00 C ATOM 404 C HIS A 31 -3.641 -2.101 8.438 1.00 0.00 C ATOM 405 O HIS A 31 -4.285 -3.133 8.634 1.00 0.00 O ATOM 406 CB HIS A 31 -3.563 -0.859 6.268 1.00 0.00 C ATOM 407 CG HIS A 31 -3.471 -2.175 5.559 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.571 -2.840 5.061 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.400 -2.948 5.264 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.182 -3.966 4.491 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.868 -4.056 4.600 1.00 0.00 N ATOM 0 H HIS A 31 -3.468 0.984 7.909 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.302 -1.138 7.497 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.117 -0.157 5.644 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.560 -0.452 6.393 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.369 -2.734 5.506 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.828 -4.690 4.017 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.295 -4.823 4.248 1.00 0.00 H new ATOM 419 N LEU A 32 -2.408 -1.921 8.897 1.00 0.00 N ATOM 420 CA LEU A 32 -1.724 -2.947 9.676 1.00 0.00 C ATOM 421 C LEU A 32 -2.665 -3.569 10.703 1.00 0.00 C ATOM 422 O LEU A 32 -2.460 -4.701 11.141 1.00 0.00 O ATOM 423 CB LEU A 32 -0.503 -2.351 10.381 1.00 0.00 C ATOM 424 CG LEU A 32 0.529 -1.676 9.478 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.542 -0.904 10.309 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.229 -2.706 8.604 1.00 0.00 C ATOM 0 H LEU A 32 -1.861 -1.074 8.743 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.395 -3.729 8.992 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.851 -1.620 11.111 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.006 -3.146 10.937 1.00 0.00 H new ATOM 0 HG LEU A 32 0.009 -0.971 8.829 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.269 -0.430 9.649 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.028 -0.139 10.891 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.057 -1.588 10.983 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.960 -2.207 7.968 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.736 -3.435 9.236 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.493 -3.215 7.981 1.00 0.00 H new ATOM 438 N ARG A 33 -3.696 -2.822 11.081 1.00 0.00 N ATOM 439 CA ARG A 33 -4.670 -3.300 12.056 1.00 0.00 C ATOM 440 C ARG A 33 -5.238 -4.653 11.637 1.00 0.00 C ATOM 441 O ARG A 33 -5.274 -5.595 12.428 1.00 0.00 O ATOM 442 CB ARG A 33 -5.803 -2.286 12.216 1.00 0.00 C ATOM 443 CG ARG A 33 -5.370 -0.988 12.877 1.00 0.00 C ATOM 444 CD ARG A 33 -6.567 -0.160 13.317 1.00 0.00 C ATOM 445 NE ARG A 33 -7.116 -0.623 14.588 1.00 0.00 N ATOM 446 CZ ARG A 33 -8.123 -0.026 15.216 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.688 1.053 14.692 1.00 0.00 N ATOM 448 NH2 ARG A 33 -8.567 -0.508 16.369 1.00 0.00 N ATOM 0 H ARG A 33 -3.879 -1.883 10.727 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.162 -3.419 13.013 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.220 -2.062 11.234 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.601 -2.736 12.807 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.743 -1.210 13.740 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.762 -0.409 12.181 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.271 0.885 13.409 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.340 -0.205 12.550 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.703 -1.451 15.018 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.350 1.426 13.805 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.461 1.510 15.176 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.135 -1.338 16.775 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.340 -0.048 16.850 1.00 0.00 H new ATOM 462 N VAL A 34 -5.683 -4.741 10.387 1.00 0.00 N ATOM 463 CA VAL A 34 -6.249 -5.978 9.863 1.00 0.00 C ATOM 464 C VAL A 34 -5.309 -7.155 10.096 1.00 0.00 C ATOM 465 O VAL A 34 -5.727 -8.313 10.063 1.00 0.00 O ATOM 466 CB VAL A 34 -6.548 -5.864 8.356 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.460 -4.678 8.081 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.254 -5.746 7.564 1.00 0.00 C ATOM 0 H VAL A 34 -5.662 -3.970 9.719 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.182 -6.151 10.399 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.063 -6.770 8.036 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.660 -4.613 7.012 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.399 -4.809 8.619 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.975 -3.761 8.415 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.484 -5.666 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.710 -4.857 7.885 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.640 -6.630 7.737 1.00 0.00 H new ATOM 478 N HIS A 35 -4.037 -6.852 10.332 1.00 0.00 N ATOM 479 CA HIS A 35 -3.036 -7.885 10.572 1.00 0.00 C ATOM 480 C HIS A 35 -2.741 -8.020 12.063 1.00 0.00 C ATOM 481 O HIS A 35 -1.586 -8.156 12.469 1.00 0.00 O ATOM 482 CB HIS A 35 -1.749 -7.565 9.812 1.00 0.00 C ATOM 483 CG HIS A 35 -1.966 -7.281 8.358 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.738 -8.081 7.542 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.510 -6.276 7.574 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.745 -7.583 6.319 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.007 -6.487 6.311 1.00 0.00 N ATOM 0 H HIS A 35 -3.675 -5.899 10.362 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.435 -8.833 10.211 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.269 -6.703 10.274 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.060 -8.404 9.911 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.227 -8.926 7.837 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.874 -5.460 7.884 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.265 -8.001 5.470 1.00 0.00 H new